Molecule

ID:95241

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClF₃N₃OS
Molecular Mass
347.7432696
Exact Mass
347.01069526
Charge
0
InChI
InChI=1S/C13H9ClF3N3OS/c14-7-11(21)19-8-3-1-2-4-9(8)22-12-18-6-5-10(20-12)13(15,16)17/h1-6H,7H2,(H,19,21)
InChIKey
WKMMJMSBXXPLGD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1Sc1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nccc1C(F)(F)F)Sc1ccccc1NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.340499
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9560192
LogD (pH = 7.4)
3.9560192
Log P
3.956024
Molar Refractivity
80.5703
Polarizability
29.172964
Polar Surface Area
54.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation